71301451
  -OEChem-04252410563D

 48 50  0     1  0  0  0  0  0999 V2000
    0.6062    0.6369    2.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6136    1.5221   -0.6115 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0739    3.0839   -0.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -3.3607    0.0365 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1755   -2.3348   -1.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830   -1.9471    1.2542 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    1.3665   -0.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    1.8892   -0.3850 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1757   -2.8428   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838   -2.9760   -1.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -3.5961    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366   -2.5366    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -2.5474    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -1.4534   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -0.9769    0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.3570    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238   -1.3612    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    1.3068    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4813    0.9225    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -0.4115    0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390    0.7859    0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    1.8932   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206    1.8694    0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299    2.4361   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    2.3886    0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242    2.9552   -1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167    2.9312   -0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -3.3667   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4433   -1.7768   -1.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7964   -2.5096   -2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5143   -4.0299   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -3.6502    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -4.5676    0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -2.4531    0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377   -3.0205    1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -1.5419    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -0.3926   -1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914   -1.8126   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.5357   -2.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2318   -2.3971    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    2.3433    0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766   -0.7470   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    1.4294   -1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    1.4657    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229    2.4606   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    2.3702    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    3.3777   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7245    3.3351   -0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   2  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
71301451

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
8
11
2
9
5
4
12
10
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.37
11 0.33
12 0.44
13 0.27
14 0.37
15 0.18
16 0.09
17 -0.15
18 -0.15
19 0.13
2 -0.52
20 -0.15
21 0.54
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.52
4 -0.81
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.79
6 -0.63
7 -0.55
8 0.91
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 cation
1 7 donor
3 5 6 12 cation
6 15 16 17 18 19 20 rings
6 22 23 24 25 26 27 rings
6 4 5 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
043FF94B00000001

> <PUBCHEM_MMFF94_ENERGY>
118.616

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17269517212538204625
107951 10 18119260694898110510
11370993 70 18339647866341811172
11578080 2 18188507812882619335
11582403 64 15478396445076329680
12173636 292 18047750687251219476
12422481 6 18191562230346095712
12788726 201 17615692173136645894
133893 2 18197799716312182553
14659021 117 17192053663407527400
14713325 29 17973450085276808899
15163728 17 18188506747261575917
15210252 30 17619637882203045793
15439362 3 18335419002487004888
15463212 79 17977378666419827032
15664445 248 17838060303567267063
16752209 62 17909261722102931298
167882 2 18410573955176389832
17492 54 18193576492767443406
17980427 23 17699569134731172505
18785283 64 18262524688895502305
20511986 3 17534603100669237520
20554085 129 18059273453104303112
20600515 1 17622155763931139723
20642791 239 17976278845089987299
21860390 5 18196934370691602494
22907989 373 17542219507449219254
23366157 5 18187922820761617123
23419403 2 17898272919031432214
23559900 14 18340763746079312152
23728640 28 17907300201843619954
3027735 51 17769941495540948910
3298306 158 18341335577851047276
3493558 16 17625250918933013392
4403749 210 17270592818937445424
46194498 28 18196927782897436421
5265222 85 18050297152793887156
57527306 92 14795210389658104693
6443956 14 18052535470092969224
81228 2 16903829926753295483
9981440 41 18262520423892666619

> <PUBCHEM_SHAPE_MULTIPOLES>
513.13
8.31
5.18
1.54
0.69
3.29
-0.26
-10.54
-0.96
-2.5
-1.19
-0.68
0.51
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1104.722

> <PUBCHEM_SHAPE_VOLUME>
280.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$